#------------------------------------------------------------------------------
#$Date: 2017-10-13 10:42:48 +0200 (vie 13 de oct de 2017) $
#$Revision: 201978 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/64/2226475.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2226475
loop_
_publ_author_name
'Fun, Hoong-Kun'
'Hemamalini, Madhukar'
'Asiri, Abdullah M.'
'Khan, Salman A.'
_publ_section_title
;
 4-[(E)-(2,4,5-Trimethoxybenzylidene)amino]-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one
;
_journal_coeditor_code           HB5480
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1656
_journal_page_last               o1657
_journal_paper_doi               10.1107/S1600536810021586
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C21 H23 N3 O4'
_chemical_formula_moiety         'C21 H23 N3 O4'
_chemical_formula_sum            'C21 H23 N3 O4'
_chemical_formula_weight         381.42
_chemical_name_systematic
;
4-[(E)-(2,4,5-Trimethoxybenzylidene)amino]-1,5-dimethyl-2-phenyl-
1H-pyrazol-3(2H)-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.6750(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.0128(10)
_cell_length_b                   7.4242(4)
_cell_length_c                   12.5194(6)
_cell_measurement_reflns_used    8559
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      34.80
_cell_measurement_theta_min      2.94
_cell_volume                     1930.72(17)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23600
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         0.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blcok
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0771P)²+0.3259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                4779
_reflns_number_total             5614
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb5480.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226475
_cod_database_fobs_code          2226475
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.36912(3) -0.05337(10) 0.48796(5) 0.01654(15) Uani d . 1 . .
O O2 0.02634(3) 0.14809(11) 0.14482(6) 0.02325(17) Uani d . 1 . .
O O3 0.06645(3) 0.44390(11) 0.06868(6) 0.02140(17) Uani d . 1 . .
O O4 0.27842(3) 0.35928(10) 0.27787(6) 0.01722(15) Uani d . 1 . .
N N1 0.35715(4) -0.34299(11) 0.55298(6) 0.01452(16) Uani d . 1 . .
N N2 0.30506(4) -0.45837(11) 0.56225(6) 0.01459(16) Uani d . 1 . .
N N3 0.22306(4) -0.11616(11) 0.39236(6) 0.01426(16) Uani d . 1 . .
C C1 0.47358(5) -0.34082(14) 0.59345(8) 0.01773(19) Uani d . 1 . .
C C2 0.52970(5) -0.35703(15) 0.66770(9) 0.0216(2) Uani d . 1 . .
C C3 0.52678(5) -0.39395(14) 0.77564(8) 0.0205(2) Uani d . 1 . .
C C4 0.46740(5) -0.41126(14) 0.81062(8) 0.01797(19) Uani d . 1 . .
C C5 0.41087(5) -0.39230(14) 0.73777(7) 0.01641(18) Uani d . 1 . .
C C6 0.41448(4) -0.35847(13) 0.62948(7) 0.01427(18) Uani d . 1 . .
C C7 0.25240(4) -0.38702(13) 0.49748(7) 0.01383(18) Uani d . 1 . .
C C8 0.26770(4) -0.22283(13) 0.45728(7) 0.01270(17) Uani d . 1 . .
C C9 0.33566(4) -0.18791(13) 0.49592(7) 0.01293(17) Uani d . 1 . .
C C10 0.24207(4) 0.03035(13) 0.35116(7) 0.01384(17) Uani d . 1 . .
C C11 0.19674(4) 0.14168(13) 0.27961(7) 0.01385(18) Uani d . 1 . .
C C12 0.13242(4) 0.08699(14) 0.24831(7) 0.01533(18) Uani d . 1 . .
C C13 0.08971(4) 0.18970(14) 0.17891(8) 0.01645(18) Uani d . 1 . .
C C14 0.11121(4) 0.35193(14) 0.13731(7) 0.01642(19) Uani d . 1 . .
C C15 0.17427(4) 0.40938(14) 0.16780(7) 0.01589(18) Uani d . 1 . .
C C16 0.21674(4) 0.30561(13) 0.24024(7) 0.01424(17) Uani d . 1 . .
C C17 0.32012(5) -0.65126(14) 0.55935(8) 0.0194(2) Uani d . 1 . .
C C18 0.18985(5) -0.48412(14) 0.47905(8) 0.01728(19) Uani d . 1 . .
C C19 0.00170(5) -0.00727(18) 0.19178(11) 0.0293(3) Uani d . 1 . .
C C20 0.08640(5) 0.61077(16) 0.02644(9) 0.0223(2) Uani d . 1 . .
C C21 0.29988(5) 0.52608(14) 0.23842(8) 0.01750(19) Uani d . 1 . .
H H1A 0.4749(7) -0.319(2) 0.5178(11) 0.025(3) Uiso d . 1 . .
H H2A 0.5716(7) -0.342(2) 0.6413(11) 0.027(4) Uiso d . 1 . .
H H3A 0.5674(7) -0.413(2) 0.8265(12) 0.028(4) Uiso d . 1 . .
H H4A 0.4646(6) -0.4380(19) 0.8855(11) 0.020(3) Uiso d . 1 . .
H H5A 0.3683(7) -0.407(2) 0.7601(11) 0.024(3) Uiso d . 1 . .
H H10A 0.2859(6) 0.0685(18) 0.3651(10) 0.016(3) Uiso d . 1 . .
H H12A 0.1206(7) -0.025(2) 0.2767(11) 0.022(3) Uiso d . 1 . .
H H15A 0.1878(7) 0.520(2) 0.1400(11) 0.020(3) Uiso d . 1 . .
H H17A 0.2798(7) -0.723(2) 0.5642(11) 0.024(3) Uiso d . 1 . .
H H17B 0.3365(7) -0.684(2) 0.4918(12) 0.027(4) Uiso d . 1 . .
H H17C 0.3507(7) -0.673(2) 0.6234(12) 0.030(4) Uiso d . 1 . .
H H18A 0.1555(7) -0.411(2) 0.4352(12) 0.030(4) Uiso d . 1 . .
H H18B 0.1925(8) -0.601(2) 0.4416(12) 0.033(4) Uiso d . 1 . .
H H18C 0.1744(7) -0.511(2) 0.5471(12) 0.032(4) Uiso d . 1 . .
H H19A -0.0437(8) -0.018(2) 0.1586(13) 0.037(4) Uiso d . 1 . .
H H19B 0.0243(8) -0.119(2) 0.1720(13) 0.038(4) Uiso d . 1 . .
H H19C 0.0082(8) 0.003(3) 0.2715(14) 0.042(4) Uiso d . 1 . .
H H20A 0.1208(7) 0.586(2) -0.0182(11) 0.024(3) Uiso d . 1 . .
H H20B 0.1018(7) 0.696(2) 0.0873(12) 0.032(4) Uiso d . 1 . .
H H20C 0.0475(7) 0.656(2) -0.0181(11) 0.026(4) Uiso d . 1 . .
H H21A 0.3011(7) 0.515(2) 0.1612(12) 0.023(3) Uiso d . 1 . .
H H21B 0.3418(7) 0.545(2) 0.2761(11) 0.025(4) Uiso d . 1 . .
H H21C 0.2732(7) 0.626(2) 0.2555(11) 0.024(3) Uiso d . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C13 O2 C19 . . 116.72(8) ?
C14 O3 C20 . . 117.04(8) ?
C16 O4 C21 . . 117.65(7) ?
C9 N1 N2 . . 110.43(7) ?
C9 N1 C6 . . 125.90(8) ?
N2 N1 C6 . . 118.94(7) ?
C7 N2 N1 . . 106.45(7) ?
C7 N2 C17 . . 121.21(8) ?
N1 N2 C17 . . 114.72(8) ?
C10 N3 C8 . . 119.36(8) ?
C6 C1 C2 . . 118.90(9) ?
C6 C1 H1A . . 119.6(8) ?
C2 C1 H1A . . 121.5(8) ?
C3 C2 C1 . . 120.62(9) ?
C3 C2 H2A . . 121.2(8) ?
C1 C2 H2A . . 118.2(8) ?
C4 C3 C2 . . 119.89(9) ?
C4 C3 H3A . . 120.6(9) ?
C2 C3 H3A . . 119.4(9) ?
C3 C4 C5 . . 120.18(9) ?
C3 C4 H4A . . 120.8(8) ?
C5 C4 H4A . . 119.0(8) ?
C4 C5 C6 . . 119.34(9) ?
C4 C5 H5A . . 121.7(8) ?
C6 C5 H5A . . 118.9(8) ?
C1 C6 C5 . . 121.05(8) ?
C1 C6 N1 . . 118.69(8) ?
C5 C6 N1 . . 120.26(8) ?
C8 C7 N2 . . 110.21(8) ?
C8 C7 C18 . . 128.54(8) ?
N2 C7 C18 . . 121.25(8) ?
C7 C8 N3 . . 122.95(8) ?
C7 C8 C9 . . 107.87(8) ?
N3 C8 C9 . . 129.17(8) ?
O1 C9 N1 . . 124.44(8) ?
O1 C9 C8 . . 131.11(8) ?
N1 C9 C8 . . 104.37(8) ?
N3 C10 C11 . . 120.57(8) ?
N3 C10 H10A . . 121.7(8) ?
C11 C10 H10A . . 117.8(8) ?
C16 C11 C12 . . 118.58(8) ?
C16 C11 C10 . . 120.31(8) ?
C12 C11 C10 . . 121.11(8) ?
C13 C12 C11 . . 121.40(9) ?
C13 C12 H12A . . 122.3(8) ?
C11 C12 H12A . . 116.3(8) ?
O2 C13 C12 . . 125.46(9) ?
O2 C13 C14 . . 115.26(8) ?
C12 C13 C14 . . 119.28(8) ?
O3 C14 C15 . . 124.05(9) ?
O3 C14 C13 . . 115.62(8) ?
C15 C14 C13 . . 120.33(8) ?
C14 C15 C16 . . 119.75(9) ?
C14 C15 H15A . . 119.3(8) ?
C16 C15 H15A . . 120.9(8) ?
O4 C16 C11 . . 116.75(8) ?
O4 C16 C15 . . 122.63(9) ?
C11 C16 C15 . . 120.61(8) ?
N2 C17 H17A . . 109.0(8) ?
N2 C17 H17B . . 111.4(9) ?
H17A C17 H17B . . 108.9(12) ?
N2 C17 H17C . . 105.3(9) ?
H17A C17 H17C . . 108.8(12) ?
H17B C17 H17C . . 113.3(12) ?
C7 C18 H18A . . 111.7(9) ?
C7 C18 H18B . . 112.7(9) ?
H18A C18 H18B . . 107.7(13) ?
C7 C18 H18C . . 111.5(9) ?
H18A C18 H18C . . 106.4(12) ?
H18B C18 H18C . . 106.5(13) ?
O2 C19 H19A . . 106.4(10) ?
O2 C19 H19B . . 110.6(9) ?
H19A C19 H19B . . 106.9(14) ?
O2 C19 H19C . . 110.6(11) ?
H19A C19 H19C . . 114.1(14) ?
H19B C19 H19C . . 108.1(14) ?
O3 C20 H20A . . 109.0(9) ?
O3 C20 H20B . . 110.2(9) ?
H20A C20 H20B . . 111.3(12) ?
O3 C20 H20C . . 104.0(9) ?
H20A C20 H20C . . 111.0(11) ?
H20B C20 H20C . . 111.1(12) ?
O4 C21 H21A . . 109.1(9) ?
O4 C21 H21B . . 105.8(9) ?
H21A C21 H21B . . 110.2(12) ?
O4 C21 H21C . . 111.1(8) ?
H21A C21 H21C . . 112.6(12) ?
H21B C21 H21C . . 107.8(12) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C9 . 1.2341(12) ?
O2 C13 . 1.3709(11) ?
O2 C19 . 1.4268(14) ?
O3 C14 . 1.3583(11) ?
O3 C20 . 1.4342(13) ?
O4 C16 . 1.3698(11) ?
O4 C21 . 1.4311(12) ?
N1 C9 . 1.3937(12) ?
N1 N2 . 1.4084(11) ?
N1 C6 . 1.4261(11) ?
N2 C7 . 1.3754(11) ?
N2 C17 . 1.4683(13) ?
N3 C10 . 1.2927(12) ?
N3 C8 . 1.3918(11) ?
C1 C6 . 1.3898(13) ?
C1 C2 . 1.3923(13) ?
C1 H1A . 0.965(14) ?
C2 C3 . 1.3893(15) ?
C2 H2A . 0.992(15) ?
C3 C4 . 1.3892(15) ?
C3 H3A . 0.995(15) ?
C4 C5 . 1.3913(13) ?
C4 H4A . 0.969(13) ?
C5 C6 . 1.3921(13) ?
C5 H5A . 0.984(14) ?
C7 C8 . 1.3753(13) ?
C7 C18 . 1.4863(13) ?
C8 C9 . 1.4603(12) ?
C10 C11 . 1.4613(12) ?
C10 H10A . 0.954(13) ?
C11 C16 . 1.4011(13) ?
C11 C12 . 1.4090(13) ?
C12 C13 . 1.3808(13) ?
C12 H12A . 0.949(15) ?
C13 C14 . 1.4130(14) ?
C14 C15 . 1.3897(13) ?
C15 C16 . 1.4029(12) ?
C15 H15A . 0.953(15) ?
C17 H17A . 1.008(14) ?
C17 H17B . 0.990(14) ?
C17 H17C . 0.963(15) ?
C18 H18A . 1.000(16) ?
C18 H18B . 0.990(17) ?
C18 H18C . 0.977(15) ?
C19 H19A . 0.986(17) ?
C19 H19B . 1.006(17) ?
C19 H19C . 0.990(18) ?
C20 H20A . 0.996(14) ?
C20 H20B . 1.007(16) ?
C20 H20C . 0.976(15) ?
C21 H21A . 0.974(14) ?
C21 H21B . 0.945(14) ?
C21 H21C . 0.972(15) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C10 H10A O1 . 0.954(13) 2.331(13) 3.0112(11) 127.8(10) yes
C4 H4A O1 4_556 0.969(13) 2.541(13) 3.2628(12) 131.4(10) yes
C20 H20A N3 4_565 0.996(14) 2.577(14) 3.5383(13) 162.1(12) yes
C20 H20C O2 3_565 0.977(14) 2.509(14) 3.4470(13) 160.8(12) yes
C20 H20C O3 3_565 0.977(14) 2.495(15) 3.2779(13) 137.0(11) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C9 N1 N2 C7 . . . . 8.54(10) ?
C6 N1 N2 C7 . . . . 165.59(8) ?
C9 N1 N2 C17 . . . . 145.49(8) ?
C6 N1 N2 C17 . . . . -57.45(11) ?
C6 C1 C2 C3 . . . . 1.32(16) ?
C1 C2 C3 C4 . . . . -1.34(17) ?
C2 C3 C4 C5 . . . . 0.21(16) ?
C3 C4 C5 C6 . . . . 0.91(16) ?
C2 C1 C6 C5 . . . . -0.17(15) ?
C2 C1 C6 N1 . . . . -179.57(9) ?
C4 C5 C6 C1 . . . . -0.93(15) ?
C4 C5 C6 N1 . . . . 178.45(9) ?
C9 N1 C6 C1 . . . . -65.96(13) ?
N2 N1 C6 C1 . . . . 140.85(9) ?
C9 N1 C6 C5 . . . . 114.64(11) ?
N2 N1 C6 C5 . . . . -38.55(13) ?
N1 N2 C7 C8 . . . . -6.30(10) ?
C17 N2 C7 C8 . . . . -139.83(9) ?
N1 N2 C7 C18 . . . . 173.92(8) ?
C17 N2 C7 C18 . . . . 40.39(13) ?
N2 C7 C8 N3 . . . . -177.54(8) ?
C18 C7 C8 N3 . . . . 2.22(15) ?
N2 C7 C8 C9 . . . . 1.93(10) ?
C18 C7 C8 C9 . . . . -178.31(9) ?
C10 N3 C8 C7 . . . . -174.99(8) ?
C10 N3 C8 C9 . . . . 5.66(14) ?
N2 N1 C9 O1 . . . . 169.88(8) ?
C6 N1 C9 O1 . . . . 14.78(14) ?
N2 N1 C9 C8 . . . . -7.20(9) ?
C6 N1 C9 C8 . . . . -162.30(8) ?
C7 C8 C9 O1 . . . . -173.56(9) ?
N3 C8 C9 O1 . . . . 5.87(16) ?
C7 C8 C9 N1 . . . . 3.25(10) ?
N3 C8 C9 N1 . . . . -177.33(9) ?
C8 N3 C10 C11 . . . . 177.82(8) ?
N3 C10 C11 C16 . . . . 176.26(8) ?
N3 C10 C11 C12 . . . . -4.03(14) ?
C16 C11 C12 C13 . . . . 1.10(14) ?
C10 C11 C12 C13 . . . . -178.61(9) ?
C19 O2 C13 C12 . . . . 5.04(16) ?
C19 O2 C13 C14 . . . . -175.23(10) ?
C11 C12 C13 O2 . . . . -179.44(9) ?
C11 C12 C13 C14 . . . . 0.83(15) ?
C20 O3 C14 C15 . . . . -0.36(14) ?
C20 O3 C14 C13 . . . . 178.96(9) ?
O2 C13 C14 O3 . . . . -0.49(13) ?
C12 C13 C14 O3 . . . . 179.26(9) ?
O2 C13 C14 C15 . . . . 178.86(9) ?
C12 C13 C14 C15 . . . . -1.40(15) ?
O3 C14 C15 C16 . . . . 179.28(9) ?
C13 C14 C15 C16 . . . . 0.00(15) ?
C21 O4 C16 C11 . . . . 179.81(8) ?
C21 O4 C16 C15 . . . . -1.66(13) ?
C12 C11 C16 O4 . . . . 176.04(8) ?
C10 C11 C16 O4 . . . . -4.24(13) ?
C12 C11 C16 C15 . . . . -2.52(14) ?
C10 C11 C16 C15 . . . . 177.20(8) ?
C14 C15 C16 O4 . . . . -176.49(9) ?
C14 C15 C16 C11 . . . . 1.98(14) ?
loop_
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_cod_related_entry_code
1 ChemSpider 1334025
